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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaVO3 by Materials Project

CaVO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is two shorter (1.91 Å) and four longer (1.98 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–2.02 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaVO3 by Materials Project

CaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Ca–O bond lengths are 2.71 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaVO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2021

High stability of flexible perovskite transparent conductive oxide film via van der Waals heteroepitaxy

Transparent conducting oxides (TCOs), such as indium-tin oxide (ITO) and indium gallium zinc oxide (IGZO), are essential components in the design of flexible optoelectronic devices. However, it is still a challenge to prepare low-cost flexible transparent conductive film for achieving the flexible functionality together with high optical transparency and electrical conductivity. Herein, fluorphlogopite (mica) is selected as the bendable and transparent substrate for the fabrication of low-cost perovskite CaVO 3 TCO epitaxial film. Benefitting from thin mica substrate with high Young’s modulus of 200 GPa, flexible CaVO 3 TCO epitaxial film exhibits high mechanical stability in terms of electrical conductivity and optical transparency after bending up to 10 5 cycles. The change of resistance can reflect the bending curvature and strain state. Finally, our results provide a new pathway to design superior mechanical flexibility and stability CaVO 3 TCO films for application in flexible, light-weight, and portable smart optoelectronic devices.

36 MATERIALS SCIENCE↗